2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 268415
• Molecular Formular: C11H7NO4S
• Molecular Mass: 249.24258
• Monoisotopic Mass: 249.00957871
• SMILES: c1(nc(sc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-4H,5H2,(H,13,14)
• InChIKey: GYFWKVTWSJTRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376369
• PubChem SID: 164324325
• PubChem CID: 9881404

CALCULATED PROPERTIES

• Acid pKa: 3.1770413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.02198581
• LogD (pH = 7.4): -1.1263936
• Log P: 2.3234756
• Molar Refractivity: 69.0191 cm^3
• Polarizability: 23.285131 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%